ergo
integrals_1el.h
Go to the documentation of this file.
1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_1EL_HEADER
39 #define INTEGRALS_1EL_HEADER
40 
41 
42 #include "basisinfo.h"
43 
44 
45 int compute_h_core_matrix_full(const IntegralInfo& integralInfo,
46  const BasisInfoStruct& basisInfo,
47  int nAtoms,
48  const Atom* atomList,
49  ergo_real* result,
50  ergo_real threshold);
51 
52 #endif
integrals_1el_potential.h
Code for 1-electron integrals, computation of electron-nuclear potential energy matrix V.
integrals_1el_kinetic.h
Code for 1-electron integrals, computation of kinetic-energy matrix T.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
compute_T_matrix_full
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284
BasisInfoStruct
Definition: basisinfo.h:112
Atom
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
compute_h_core_matrix_full
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:59
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
integrals_1el.h
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
basisinfo.h
Code for setting up basis functions starting from shells.
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
compute_h_core_matrix_full
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition: integrals_1el.cc:59
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
compute_V_matrix_full
int compute_V_matrix_full(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_potential.cc:1570
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.